CID 89121736

C14H12BFN4O2 — CID 89121736

IUPAC—
SMILES[B]c1cc(OC)c2c(CO)cn(-c3nc(N)ncc3F)c2c1
InChIInChI=1S/C14H12BFN4O2/c1-22-11-3-8(15)2-10-12(11)7(6-21)5-20(10)13-9(16)4-18-14(17)19-13/h2-5,21H,6H2,1H3,(H2,17,18,19)
InChIKeyZZKZRNSPLMCYQW-UHFFFAOYSA-N
MW298.09 g/mol
LogP0.44
Rot. Bonds3

About CID 89121736

CID 89121736 (PubChem CID 89121736) has the molecular formula C14H12BFN4O2 and a molecular weight of 298.09 g/mol.

Molecular Properties

Compound NameCID 89121736
PubChem CID89121736
Molecular FormulaC14H12BFN4O2
Molecular Weight298.09 g/mol
Exact Mass298.10
IUPAC Name—
SMILES[B]c1cc(OC)c2c(CO)cn(-c3nc(N)ncc3F)c2c1
InChIInChI=1S/C14H12BFN4O2/c1-22-11-3-8(15)2-10-12(11)7(6-21)5-20(10)13-9(16)4-18-14(17)19-13/h2-5,21H,6H2,1H3,(H2,17,18,19)
InChIKeyZZKZRNSPLMCYQW-UHFFFAOYSA-N
XLogP0.44
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Meridianin A
CID 10421236
5-[(1E)-(methoxyimino)methyl]-6-[(1-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646048
3-{[(E)-({4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl}methylidene)amino]oxy}propan-1-ol
CID 23646068
4-[[4-(4-Methoxyindazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 24961360
(3-(4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)methanol
CID 44385116
[2-(6-methoxy-1H-indol-3-yl)-ethyl]-[2-methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-amine
CID 53317887
4-(4-methoxy-1H-indol-3-yl)pyrimidin-2-amine
CID 53381002
4-(6-Methoxy-1H-indol-3-YL)pyrimidin-2-amine
CID 73425095
3-[3-[2-[4-[2-(Dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol
CID 155232130
6-(4-Methoxy-2,3-dihydro-indol-1-ylmethyl)-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 469427
4-(1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 25032775
4-(1-(2-methoxyethyl)-1H-indol-3-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 44445992

Frequently Asked Questions

What is the IUPAC name of CID 89121736?
The IUPAC name of CID 89121736 (CID 89121736) is not available.
What is the SMILES notation for CID 89121736?
The canonical SMILES for CID 89121736 is [B]c1cc(OC)c2c(CO)cn(-c3nc(N)ncc3F)c2c1.
What is the InChIKey of CID 89121736?
The InChIKey is ZZKZRNSPLMCYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BFN4O2/c1-22-11-3-8(15)2-10-12(11)7(6-21)5-20(10)13-9(16)4-18-14(17)19-13/h2-5,21H,6H2,1H3,(H2,17,18,19).
What are the key properties of CID 89121736?
CID 89121736 has a molecular weight of 298.09 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89121736 is sourced from PubChem (CID 89121736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).